N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide

C19H18FN3O2S — CID 66848033

IUPACN-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide
SMILESNc1ccc(F)c([C@]23COC[C@@H]2CN=C(NC(=O)c2ccccc2)S3)c1
InChIInChI=1S/C19H18FN3O2S/c20-16-7-6-14(21)8-15(16)19-11-25-10-13(19)9-22-18(26-19)23-17(24)12-4-2-1-3-5-12/h1-8,13H,9-11,21H2,(H,22,23,24)/t13-,19-/m0/s1
InChIKeyZLNWDOAIHDKSRW-DJJJIMSYSA-N
MW371.44 g/mol
LogP2.78
Rot. Bonds2

About N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide

N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide (PubChem CID 66848033) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide
PubChem CID66848033
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC NameN-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide
SMILESNc1ccc(F)c([C@]23COC[C@@H]2CN=C(NC(=O)c2ccccc2)S3)c1
InChIInChI=1S/C19H18FN3O2S/c20-16-7-6-14(21)8-15(16)19-11-25-10-13(19)9-22-18(26-19)23-17(24)12-4-2-1-3-5-12/h1-8,13H,9-11,21H2,(H,22,23,24)/t13-,19-/m0/s1
InChIKeyZLNWDOAIHDKSRW-DJJJIMSYSA-N
XLogP2.78
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide (CID 66848033) is N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide is Nc1ccc(F)c([C@]23COC[C@@H]2CN=C(NC(=O)c2ccccc2)S3)c1.
What is the InChIKey of N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide?
The InChIKey is ZLNWDOAIHDKSRW-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-16-7-6-14(21)8-15(16)19-11-25-10-13(19)9-22-18(26-19)23-17(24)12-4-2-1-3-5-12/h1-8,13H,9-11,21H2,(H,22,23,24)/t13-,19-/m0/s1.
What are the key properties of N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide?
N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 66848033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).